A density functional theory study was performed to design new N-heterocyclic silyl pincer fullerenes based on the reactions of diaminofullerene with chlorosilanes SiHRCl2. Reaction energies formation fullerene ligands increased through substitution flanking arms CH3 and phenyl groups. However, substituting hydrogen SiH2 methyl slightly corresponding reaction energies; replacing group decreased ...

High Energy Materials is a term that is used for explosives, propellants and pyrotechnics. Explosives are used for military applications. 5-Picrylamino-1,2,3,4-tetrazole(PAT) is an explosive substance. In this study the reactions of the 5-Picrylamino-1,2,3,4-tetrazole(PAT) with nanostructures of fullerene and boron nitride nano-cages in different conditions of temperature, with density function...

In this study, the reaction of 3-Picrylamino-1, 2, 4-Triazole (PATO) with B12N12 was investigated by density functional theory in the B3LYP/6-31G(d) level of theory. There were two possible isomers for reaction of PATO with B12N12 via carbon and nitrogen atoms of triazole ring to the Born atom of B12N12 (I and II-isomers). Thermo...

Recently molecular activity of dimetridazole (DMZ) gained interested due to medical applications. In this study, a computational investigation the solvent impact on solvation free energy, dipole moments, polarizability, hyper-polarizability and characteristic atomic properties; hardness softness quality, chemical potential, electronegativity electrophilicity have been accounted for DMZ. All for...

Atenolol was examined as a copper corrosion inhibitor in 1M nitric acid solution using the mass loss technique and quantum chemical studies, based on density functional theory (DFT) at B3LYP level with base 6-311G (d,p). The inhibitory efficiency of molecule increases increasing concentration temperature. adsorption surface follows modified Langmuir model. thermodynamic quantities activation we...

The presence of catechol groups in hydrogels, either grafted to the constituting polymers or added gel formulation allow increase adhesion strength such hydrogels. In this investigation, we add pyrocatechol (1,2-benzenediol) and pyrogallol (1,2,3-benzenetriol) gelatin solution form hydrogels using sodium periodate as an oxidant with aim induce interactions between pyrocatechol/pyrogallol chains...

Site-selective dihalogenated heteroarene cross-coupling with organometallic reagents usually occurs at the halogen proximal to heteroatom, enabled by intrinsic relative electrophilicity, particularly in strongly polarized systems. An archetypical example is Suzuki–Miyaura (SMCC) of 2,4-dibromopyridine organoboron species, which typically exhibit C2-arylation site-selectivity using mononuclear P...

The molecular structures of two Pyridazine derivative;5-phenyl-6-ethyl-pyridazine-3-thione (PEPT) and 5-phenyl-6-ethylpridazine-3-one (PEPO) were simulated for corrosion inhibition efficiency using quantum chemical calculations based on density functional theory (DFT) at the B3LYP/6-31G* basis set level in order to compare relationship between their structure,electronic structure potential.The ...

An efficient, modular and straightforward entry to tetrahydropyridines and piperidines is reported. This reaction is based on a formal intramolecular hydroalkylation of readily available, properly substituted ynamides which, upon simple activation under acidic conditions, generate highly reactive activated keteniminium ions whose reactivity can be finely controlled to induce a remarkably effici...

New bis-1,3,4-thiadiazoles 1–7 were obtained by the reaction of fumaric acid and N-(alkyl/aryl/cyclic)thiosemicarbazides in presence phosphorous oxychloride. The structures all compounds elucidated FT-IR, 1H NMR, 13C NMR elemental analysis. Antibacterial activity was studied for eight selected bacteria. Compounds 2–7 exhibited effect on Klebsiella pneumoniae. However, none Pseudomonas aeruginos...